N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 450853
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CCC1)CCC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCN1CCCC1=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-7-5-15(6-8-16)17(22-10-1-2-11-22)14-21-18(24)9-13-23-12-3-4-19(23)25/h5-8,17H,1-4,9-14H2,(H,21,24)
• InChIKey: WRVOOTNCMOMNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.105666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1777267
• LogD (pH = 7.4): 0.55939955
• Log P: 1.1271803
• 摩尔折射率: 94.7168 cm^3
• 极化性: 36.42635 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7